(4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline

C10F19N — CID 95054914

About (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline

(4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline (PubChem CID 95054914) has the molecular formula C10F19N and a molecular weight of 495.08 g/mol. Its IUPAC name is (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline.

Molecular Properties

• Compound Name: (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline
• PubChem CID: 95054914
• Molecular Formula: C10F19N
• Molecular Weight: 495.08 g/mol
• Exact Mass: 494.97
• IUPAC Name: (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline
• SMILES: FC(F)(F)N1C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F
• InChI: InChI=1S/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18/t1-,2-/m0/s1
• InChIKey: MRQNKLRMROXHTI-LWMBPPNESA-N
• XLogP: 5.61
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline?

The IUPAC name of (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline (CID 95054914) is (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline.

What is the SMILES notation for (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline?

The canonical SMILES for (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline is FC(F)(F)N1C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F.

What is the InChIKey of (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline?

The InChIKey is MRQNKLRMROXHTI-LWMBPPNESA-N. The full InChI is InChI=1S/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18/t1-,2-/m0/s1.

What are the key properties of (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline?

(4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline has a molecular weight of 495.08 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 95054914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).